42601085 -OEChem-04262403343D 57 60 0 0 0 0 0 0 0999 V2000 3.1945 3.0214 -0.8627 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5245 -1.3937 1.2984 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0270 -0.5429 0.1211 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9436 -1.6305 -0.2804 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4379 1.6137 0.1442 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6738 -0.5083 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3380 0.8250 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5002 -1.6591 -0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4473 0.7752 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0039 -3.0964 -0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0188 1.3488 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8831 -1.6354 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5190 -3.1778 -0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8363 0.9922 0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6831 -0.0577 0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1901 -1.4258 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5707 1.6700 -1.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1815 1.5379 0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9988 -4.6207 -0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1515 0.1030 0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7146 2.1801 -1.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1040 2.0482 0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5520 2.3691 -0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1956 1.6923 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1253 0.4217 -0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0481 1.9258 0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9077 -0.6154 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8306 0.8885 1.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7603 -0.3820 0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4041 -2.6672 0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2642 -1.1415 -1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0240 -1.1733 0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3939 -2.5415 -0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5049 -3.6074 -1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2701 -3.6385 0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4790 -2.6323 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0313 -2.6455 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7951 -2.6836 -1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1897 2.0116 0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8867 -2.2536 0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 1.5282 -2.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5161 1.2937 1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5271 -5.1750 -1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0830 -4.6558 -0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7662 -5.1301 0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7308 -0.3143 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4345 1.1559 0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4444 -0.4117 1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0467 2.4237 -2.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7364 2.1926 1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4715 0.2182 -1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1157 2.9093 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8040 -1.5769 -0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4929 1.0762 2.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0809 -3.3523 1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7295 -2.6299 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3929 -3.0750 0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 33 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 7 2 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 16 2 0 0 0 0 12 36 1 0 0 0 0 13 19 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 2 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 18 22 2 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 2 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > 42601085 > 1 > 1 6 23 9 17 20 12 5 25 4 22 2 11 27 29 16 24 19 21 28 13 3 18 15 30 26 14 10 7 8 > 39 1 -0.2 11 0.05 12 -0.18 14 -0.11 15 -0.14 16 -0.15 17 -0.15 18 -0.15 2 -0.36 20 0.14 21 -0.15 22 -0.15 23 0.1 24 0.1 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 0.33 30 0.28 33 0.4 36 0.15 39 0.15 4 -0.85 40 0.15 41 0.15 42 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.07 7 0.17 8 0.37 9 0.14 > 8 > 9 1 19 hydrophobe 1 2 acceptor 1 4 cation 1 4 donor 3 3 5 9 cation 5 3 5 6 7 9 rings 6 11 17 18 21 22 23 rings 6 24 25 26 27 28 29 rings 6 3 9 12 14 15 16 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 028A0A7D00000001 > 80.4823 > 45.787 > 10939801 23 18337669828345089592 11578080 2 16517632674262639183 11719270 70 18412266151143303095 12236239 1 17968942036775820077 12422481 6 18334576849567536212 12925494 130 17980757143139337712 13383668 262 16665467754450982503 13533116 47 18334296513111437912 13551218 46 18334573568333964708 1361 2 18410295809153157938 14028597 1 17488759912604448915 14347424 109 18412261770219373056 14394314 77 18270678791470644569 14725015 67 18261952939002835226 15183329 4 18340498845418735293 15264996 154 18044104454066936658 15419008 42 18117825608790527893 16994733 274 14907913656511282931 1813 80 17313099787251691668 19315958 150 18343017839891200472 1979834 28 17846222137937012742 20028762 73 18343866628028161246 208703 8 17606098621306362106 21130935 74 18336830913404058337 221357 26 10809332331434925648 23569943 247 17749665178200382505 3004659 81 18337964475464524324 3680242 22 18410298012444721122 4073 2 17824831289031406488 4093350 32 17060070190116389039 4340502 62 18202285818216798252 5265222 85 18124046877403567316 5385378 56 18342748399206643891 54039377 194 18114461159808952946 56633871 153 18410567380093539670 59755656 215 18411426111765216125 6679774 75 18335971047529434434 86090 222 18270412603010501734 > 600.42 18.12 4.18 1.2 12.4 4.06 -0.12 3.08 8.66 -5.04 -1.39 -1.05 -0.3 -0.41 > 1281.957 > 336.3 > 2 5 10 $$$$